N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine

C71H48N2OS — CID 122677258

About N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine

N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine (PubChem CID 122677258) has the molecular formula C71H48N2OS and a molecular weight of 977.25 g/mol. Its IUPAC name is N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine
• PubChem CID: 122677258
• Molecular Formula: C71H48N2OS
• Molecular Weight: 977.25 g/mol
• Exact Mass: 976.35
• IUPAC Name: N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6ccccc67)cc5sc43)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C71H48N2OS/c1-71(2)62-42-47(33-37-54(62)55-39-35-50(43-63(55)71)72(48-21-8-4-9-22-48)49-23-10-5-11-24-49)46-34-38-59-61(41-46)53-26-12-13-28-57(53)68-60-40-36-51(44-67(60)75-70(59)68)73(64-30-16-14-25-52(64)45-19-6-3-7-20-45)65-31-18-29-58-56-27-15-17-32-66(56)74-69(58)65/h3-44H,1-2H3
• InChIKey: YLISCZUUAHLGHS-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.25
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine?

The IUPAC name of N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine (CID 122677258) is N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine?

The canonical SMILES for N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6ccccc67)cc5sc43)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine?

The InChIKey is YLISCZUUAHLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N2OS/c1-71(2)62-42-47(33-37-54(62)55-39-35-50(43-63(55)71)72(48-21-8-4-9-22-48)49-23-10-5-11-24-49)46-34-38-59-61(41-46)53-26-12-13-28-57(53)68-60-40-36-51(44-67(60)75-70(59)68)73(64-30-16-14-25-52(64)45-19-6-3-7-20-45)65-31-18-29-58-56-27-15-17-32-66(56)74-69(58)65/h3-44H,1-2H3.

What are the key properties of N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine?

N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 977.25 g/mol, XLogP of 20.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 122677258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).